Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:20:59) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 Supported species : Al U random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 310.61219015008453 2^p V(r_1,...,r_N) = 310.6121901500846 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 | 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 1 -6.55185368e+01 3.48616262e+01 -2.09119699e+01 | -6.55185368e+01 3.48616262e+01 -2.09119699e+01 2 -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 | -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 3 3.95724884e+01 2.06809514e+01 3.66171340e+01 | 3.95724884e+01 2.06809514e+01 3.66171340e+01 4 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 | 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 5 -6.55185368e+01 3.48616262e+01 -2.09119699e+01 | -6.55185368e+01 3.48616262e+01 -2.09119699e+01 6 -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 | -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 7 3.95724884e+01 2.06809514e+01 3.66171340e+01 | 3.95724884e+01 2.06809514e+01 3.66171340e+01 8 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 | 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 9 -6.55185368e+01 3.48616262e+01 -2.09119699e+01 | -6.55185368e+01 3.48616262e+01 -2.09119699e+01 10 -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 | -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 11 3.95724884e+01 2.06809514e+01 3.66171340e+01 | 3.95724884e+01 2.06809514e+01 3.66171340e+01 12 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 | 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 13 -6.55185368e+01 3.48616262e+01 -2.09119699e+01 | -6.55185368e+01 3.48616262e+01 -2.09119699e+01 14 -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 | -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 15 3.95724884e+01 2.06809514e+01 3.66171340e+01 | 3.95724884e+01 2.06809514e+01 3.66171340e+01 16 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 | 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 17 -6.55185368e+01 3.48616262e+01 -2.09119699e+01 | -6.55185368e+01 3.48616262e+01 -2.09119699e+01 18 -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 | -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 19 3.95724884e+01 2.06809514e+01 3.66171340e+01 | 3.95724884e+01 2.06809514e+01 3.66171340e+01 20 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 | 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 21 -6.55185368e+01 3.48616262e+01 -2.09119699e+01 | -6.55185368e+01 3.48616262e+01 -2.09119699e+01 22 -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 | -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 23 3.95724884e+01 2.06809514e+01 3.66171340e+01 | 3.95724884e+01 2.06809514e+01 3.66171340e+01 24 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 | 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 25 -6.55185368e+01 3.48616262e+01 -2.09119699e+01 | -6.55185368e+01 3.48616262e+01 -2.09119699e+01 26 -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 | -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 27 3.95724884e+01 2.06809514e+01 3.66171340e+01 | 3.95724884e+01 2.06809514e+01 3.66171340e+01 28 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 | 4.46626086e+01 -4.67020651e+01 -9.00308663e+00 29 -6.55185368e+01 3.48616262e+01 -2.09119699e+01 | -6.55185368e+01 3.48616262e+01 -2.09119699e+01 30 -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 | -1.87165603e+01 -8.84051250e+00 -6.70207748e+00 31 3.95724884e+01 2.06809514e+01 3.66171340e+01 | 3.95724884e+01 2.06809514e+01 3.66171340e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 312.14351719266654 2^p V(r_1,...,r_N) = 312.1435171926667 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.62723979e+01 6.45681137e+01 -6.40835092e+01 | 4.62723979e+01 6.45681137e+01 -6.40835092e+01 1 -7.36438847e+01 -5.26735664e+01 -8.00574314e+01 | -7.36438847e+01 -5.26735664e+01 -8.00574314e+01 2 -3.53378818e+01 1.93132286e+01 5.91729565e+01 | -3.53378818e+01 1.93132286e+01 5.91729565e+01 3 6.27093686e+01 -3.12077759e+01 8.49679840e+01 | 6.27093686e+01 -3.12077759e+01 8.49679840e+01 4 4.62723979e+01 6.45681137e+01 -6.40835092e+01 | 4.62723979e+01 6.45681137e+01 -6.40835092e+01 5 -7.36438847e+01 -5.26735664e+01 -8.00574314e+01 | -7.36438847e+01 -5.26735664e+01 -8.00574314e+01 6 -3.53378818e+01 1.93132286e+01 5.91729565e+01 | -3.53378818e+01 1.93132286e+01 5.91729565e+01 7 6.27093686e+01 -3.12077759e+01 8.49679840e+01 | 6.27093686e+01 -3.12077759e+01 8.49679840e+01 8 4.62723979e+01 6.45681137e+01 -6.40835092e+01 | 4.62723979e+01 6.45681137e+01 -6.40835092e+01 9 -7.36438847e+01 -5.26735664e+01 -8.00574314e+01 | -7.36438847e+01 -5.26735664e+01 -8.00574314e+01 10 -3.53378818e+01 1.93132286e+01 5.91729565e+01 | -3.53378818e+01 1.93132286e+01 5.91729565e+01 11 6.27093686e+01 -3.12077759e+01 8.49679840e+01 | 6.27093686e+01 -3.12077759e+01 8.49679840e+01 12 4.62723979e+01 6.45681137e+01 -6.40835092e+01 | 4.62723979e+01 6.45681137e+01 -6.40835092e+01 13 -7.36438847e+01 -5.26735664e+01 -8.00574314e+01 | -7.36438847e+01 -5.26735664e+01 -8.00574314e+01 14 -3.53378818e+01 1.93132286e+01 5.91729565e+01 | -3.53378818e+01 1.93132286e+01 5.91729565e+01 15 6.27093686e+01 -3.12077759e+01 8.49679840e+01 | 6.27093686e+01 -3.12077759e+01 8.49679840e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 281.86610302883975 2^p V(r_1,...,r_N) = 281.8661030288397 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.73874907e+01 -6.76873102e+01 4.00688389e+01 | -4.73874907e+01 -6.76873102e+01 4.00688389e+01 1 5.28010245e+01 6.42454125e+01 5.02432174e+01 | 5.28010245e+01 6.42454125e+01 5.02432174e+01 2 4.45960308e+01 -7.45271603e+01 -4.69594143e+01 | 4.45960308e+01 -7.45271603e+01 -4.69594143e+01 3 -5.00095646e+01 7.79690580e+01 -4.33526420e+01 | -5.00095646e+01 7.79690580e+01 -4.33526420e+01 4 -4.73874907e+01 -6.76873102e+01 4.00688389e+01 | -4.73874907e+01 -6.76873102e+01 4.00688389e+01 5 5.28010245e+01 6.42454125e+01 5.02432174e+01 | 5.28010245e+01 6.42454125e+01 5.02432174e+01 6 4.45960308e+01 -7.45271603e+01 -4.69594143e+01 | 4.45960308e+01 -7.45271603e+01 -4.69594143e+01 7 -5.00095646e+01 7.79690580e+01 -4.33526420e+01 | -5.00095646e+01 7.79690580e+01 -4.33526420e+01 8 -4.73874907e+01 -6.76873102e+01 4.00688389e+01 | -4.73874907e+01 -6.76873102e+01 4.00688389e+01 9 5.28010245e+01 6.42454125e+01 5.02432174e+01 | 5.28010245e+01 6.42454125e+01 5.02432174e+01 10 4.45960308e+01 -7.45271603e+01 -4.69594143e+01 | 4.45960308e+01 -7.45271603e+01 -4.69594143e+01 11 -5.00095646e+01 7.79690580e+01 -4.33526420e+01 | -5.00095646e+01 7.79690580e+01 -4.33526420e+01 12 -4.73874907e+01 -6.76873102e+01 4.00688389e+01 | -4.73874907e+01 -6.76873102e+01 4.00688389e+01 13 5.28010245e+01 6.42454125e+01 5.02432174e+01 | 5.28010245e+01 6.42454125e+01 5.02432174e+01 14 4.45960308e+01 -7.45271603e+01 -4.69594143e+01 | 4.45960308e+01 -7.45271603e+01 -4.69594143e+01 15 -5.00095646e+01 7.79690580e+01 -4.33526420e+01 | -5.00095646e+01 7.79690580e+01 -4.33526420e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47.682711968786386 2^p V(r_1,...,r_N) = 47.68271196878639 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.36860864e+01 -3.69339624e+01 -2.34612954e+01 | -2.36860864e+01 -3.69339624e+01 -2.34612954e+01 1 2.20414942e+01 3.81426340e+01 -2.36318595e+01 | 2.20414942e+01 3.81426340e+01 -2.36318595e+01 2 6.15886780e+00 -2.70479077e+01 2.59729342e+01 | 6.15886780e+00 -2.70479077e+01 2.59729342e+01 3 -4.51427560e+00 2.58392361e+01 2.11202208e+01 | -4.51427560e+00 2.58392361e+01 2.11202208e+01 4 -2.36860864e+01 -3.69339624e+01 -2.34612954e+01 | -2.36860864e+01 -3.69339624e+01 -2.34612954e+01 5 2.20414942e+01 3.81426340e+01 -2.36318595e+01 | 2.20414942e+01 3.81426340e+01 -2.36318595e+01 6 6.15886780e+00 -2.70479077e+01 2.59729342e+01 | 6.15886780e+00 -2.70479077e+01 2.59729342e+01 7 -4.51427560e+00 2.58392361e+01 2.11202208e+01 | -4.51427560e+00 2.58392361e+01 2.11202208e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 280.25334323835034 2^p V(r_1,...,r_N) = 280.2533432383507 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.30095025e+01 -6.00049136e+01 -2.48512569e+01 | -7.30095025e+01 -6.00049136e+01 -2.48512569e+01 1 5.95148673e+01 6.95686676e+01 -3.35977489e+01 | 5.95148673e+01 6.95686676e+01 -3.35977489e+01 2 6.86257387e+01 -4.08789332e+01 3.11044453e+01 | 6.86257387e+01 -4.08789332e+01 3.11044453e+01 3 -5.51311036e+01 3.13151791e+01 2.73445606e+01 | -5.51311036e+01 3.13151791e+01 2.73445606e+01 4 -7.30095025e+01 -6.00049136e+01 -2.48512569e+01 | -7.30095025e+01 -6.00049136e+01 -2.48512569e+01 5 5.95148673e+01 6.95686676e+01 -3.35977489e+01 | 5.95148673e+01 6.95686676e+01 -3.35977489e+01 6 6.86257387e+01 -4.08789332e+01 3.11044453e+01 | 6.86257387e+01 -4.08789332e+01 3.11044453e+01 7 -5.51311036e+01 3.13151791e+01 2.73445606e+01 | -5.51311036e+01 3.13151791e+01 2.73445606e+01 8 -7.30095025e+01 -6.00049136e+01 -2.48512569e+01 | -7.30095025e+01 -6.00049136e+01 -2.48512569e+01 9 5.95148673e+01 6.95686676e+01 -3.35977489e+01 | 5.95148673e+01 6.95686676e+01 -3.35977489e+01 10 6.86257387e+01 -4.08789332e+01 3.11044453e+01 | 6.86257387e+01 -4.08789332e+01 3.11044453e+01 11 -5.51311036e+01 3.13151791e+01 2.73445606e+01 | -5.51311036e+01 3.13151791e+01 2.73445606e+01 12 -7.30095025e+01 -6.00049136e+01 -2.48512569e+01 | -7.30095025e+01 -6.00049136e+01 -2.48512569e+01 13 5.95148673e+01 6.95686676e+01 -3.35977489e+01 | 5.95148673e+01 6.95686676e+01 -3.35977489e+01 14 6.86257387e+01 -4.08789332e+01 3.11044453e+01 | 6.86257387e+01 -4.08789332e+01 3.11044453e+01 15 -5.51311036e+01 3.13151791e+01 2.73445606e+01 | -5.51311036e+01 3.13151791e+01 2.73445606e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 129.3648914791898 2^p V(r_1,...,r_N) = 129.36489147918977 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.60372126e+01 -2.84525125e+01 -5.74903549e+01 | -3.60372126e+01 -2.84525125e+01 -5.74903549e+01 1 5.23249846e+01 1.32117045e+01 -6.19882338e+01 | 5.23249846e+01 1.32117045e+01 -6.19882338e+01 2 4.26401586e+01 -9.53302516e+00 5.13359170e+01 | 4.26401586e+01 -9.53302516e+00 5.13359170e+01 3 -5.89279305e+01 2.47738332e+01 6.81426717e+01 | -5.89279305e+01 2.47738332e+01 6.81426717e+01 4 -3.60372126e+01 -2.84525125e+01 -5.74903549e+01 | -3.60372126e+01 -2.84525125e+01 -5.74903549e+01 5 5.23249846e+01 1.32117045e+01 -6.19882338e+01 | 5.23249846e+01 1.32117045e+01 -6.19882338e+01 6 4.26401586e+01 -9.53302516e+00 5.13359170e+01 | 4.26401586e+01 -9.53302516e+00 5.13359170e+01 7 -5.89279305e+01 2.47738332e+01 6.81426717e+01 | -5.89279305e+01 2.47738332e+01 6.81426717e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 207.20633395188491 2^p V(r_1,...,r_N) = 207.20633395188509 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.81388067e+01 -7.71601582e+01 -3.25155439e+01 | -6.81388067e+01 -7.71601582e+01 -3.25155439e+01 1 6.04725916e+01 7.59075423e+01 -1.63805767e+01 | 6.04725916e+01 7.59075423e+01 -1.63805767e+01 2 1.10935709e+02 -7.98865884e+01 2.16543303e+01 | 1.10935709e+02 -7.98865884e+01 2.16543303e+01 3 -1.03269494e+02 8.11392043e+01 2.72417903e+01 | -1.03269494e+02 8.11392043e+01 2.72417903e+01 4 -6.81388067e+01 -7.71601582e+01 -3.25155439e+01 | -6.81388067e+01 -7.71601582e+01 -3.25155439e+01 5 6.04725916e+01 7.59075423e+01 -1.63805767e+01 | 6.04725916e+01 7.59075423e+01 -1.63805767e+01 6 1.10935709e+02 -7.98865884e+01 2.16543303e+01 | 1.10935709e+02 -7.98865884e+01 2.16543303e+01 7 -1.03269494e+02 8.11392043e+01 2.72417903e+01 | -1.03269494e+02 8.11392043e+01 2.72417903e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1436.0276362862876 2^p V(r_1,...,r_N) = 1436.027636286286 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.76834631e+01 -2.09798651e+02 2.56847669e+02 | 5.76834631e+01 -2.09798651e+02 2.56847669e+02 1 5.08809634e+01 3.38625367e+01 -7.06068892e+01 | 5.08809634e+01 3.38625367e+01 -7.06068892e+01 2 -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 | -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 3 -2.39841176e+01 2.78620425e+02 -1.63752131e+02 | -2.39841176e+01 2.78620425e+02 -1.63752131e+02 4 5.76834631e+01 -2.09798651e+02 2.56847669e+02 | 5.76834631e+01 -2.09798651e+02 2.56847669e+02 5 5.08809634e+01 3.38625367e+01 -7.06068892e+01 | 5.08809634e+01 3.38625367e+01 -7.06068892e+01 6 -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 | -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 7 -2.39841176e+01 2.78620425e+02 -1.63752131e+02 | -2.39841176e+01 2.78620425e+02 -1.63752131e+02 8 5.76834631e+01 -2.09798651e+02 2.56847669e+02 | 5.76834631e+01 -2.09798651e+02 2.56847669e+02 9 5.08809634e+01 3.38625367e+01 -7.06068892e+01 | 5.08809634e+01 3.38625367e+01 -7.06068892e+01 10 -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 | -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 11 -2.39841176e+01 2.78620425e+02 -1.63752131e+02 | -2.39841176e+01 2.78620425e+02 -1.63752131e+02 12 5.76834631e+01 -2.09798651e+02 2.56847669e+02 | 5.76834631e+01 -2.09798651e+02 2.56847669e+02 13 5.08809634e+01 3.38625367e+01 -7.06068892e+01 | 5.08809634e+01 3.38625367e+01 -7.06068892e+01 14 -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 | -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 15 -2.39841176e+01 2.78620425e+02 -1.63752131e+02 | -2.39841176e+01 2.78620425e+02 -1.63752131e+02 16 5.76834631e+01 -2.09798651e+02 2.56847669e+02 | 5.76834631e+01 -2.09798651e+02 2.56847669e+02 17 5.08809634e+01 3.38625367e+01 -7.06068892e+01 | 5.08809634e+01 3.38625367e+01 -7.06068892e+01 18 -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 | -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 19 -2.39841176e+01 2.78620425e+02 -1.63752131e+02 | -2.39841176e+01 2.78620425e+02 -1.63752131e+02 20 5.76834631e+01 -2.09798651e+02 2.56847669e+02 | 5.76834631e+01 -2.09798651e+02 2.56847669e+02 21 5.08809634e+01 3.38625367e+01 -7.06068892e+01 | 5.08809634e+01 3.38625367e+01 -7.06068892e+01 22 -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 | -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 23 -2.39841176e+01 2.78620425e+02 -1.63752131e+02 | -2.39841176e+01 2.78620425e+02 -1.63752131e+02 24 5.76834631e+01 -2.09798651e+02 2.56847669e+02 | 5.76834631e+01 -2.09798651e+02 2.56847669e+02 25 5.08809634e+01 3.38625367e+01 -7.06068892e+01 | 5.08809634e+01 3.38625367e+01 -7.06068892e+01 26 -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 | -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 27 -2.39841176e+01 2.78620425e+02 -1.63752131e+02 | -2.39841176e+01 2.78620425e+02 -1.63752131e+02 28 5.76834631e+01 -2.09798651e+02 2.56847669e+02 | 5.76834631e+01 -2.09798651e+02 2.56847669e+02 29 5.08809634e+01 3.38625367e+01 -7.06068892e+01 | 5.08809634e+01 3.38625367e+01 -7.06068892e+01 30 -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 | -8.45803089e+01 -1.02684311e+02 -2.24886479e+01 31 -2.39841176e+01 2.78620425e+02 -1.63752131e+02 | -2.39841176e+01 2.78620425e+02 -1.63752131e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 470.7506216661332 2^p V(r_1,...,r_N) = 470.75062166613367 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.77540979e+01 5.26420987e+01 -8.19085242e+01 | -4.77540979e+01 5.26420987e+01 -8.19085242e+01 1 4.44893334e+01 -6.68993695e+01 -9.81096037e+01 | 4.44893334e+01 -6.68993695e+01 -9.81096037e+01 2 -7.30833629e+01 1.17695974e+02 1.03926306e+02 | -7.30833629e+01 1.17695974e+02 1.03926306e+02 3 7.63481275e+01 -1.03438704e+02 7.60918222e+01 | 7.63481275e+01 -1.03438704e+02 7.60918222e+01 4 -4.77540979e+01 5.26420987e+01 -8.19085242e+01 | -4.77540979e+01 5.26420987e+01 -8.19085242e+01 5 4.44893334e+01 -6.68993695e+01 -9.81096037e+01 | 4.44893334e+01 -6.68993695e+01 -9.81096037e+01 6 -7.30833629e+01 1.17695974e+02 1.03926306e+02 | -7.30833629e+01 1.17695974e+02 1.03926306e+02 7 7.63481275e+01 -1.03438704e+02 7.60918222e+01 | 7.63481275e+01 -1.03438704e+02 7.60918222e+01 8 -4.77540979e+01 5.26420987e+01 -8.19085242e+01 | -4.77540979e+01 5.26420987e+01 -8.19085242e+01 9 4.44893334e+01 -6.68993695e+01 -9.81096037e+01 | 4.44893334e+01 -6.68993695e+01 -9.81096037e+01 10 -7.30833629e+01 1.17695974e+02 1.03926306e+02 | -7.30833629e+01 1.17695974e+02 1.03926306e+02 11 7.63481275e+01 -1.03438704e+02 7.60918222e+01 | 7.63481275e+01 -1.03438704e+02 7.60918222e+01 12 -4.77540979e+01 5.26420987e+01 -8.19085242e+01 | -4.77540979e+01 5.26420987e+01 -8.19085242e+01 13 4.44893334e+01 -6.68993695e+01 -9.81096037e+01 | 4.44893334e+01 -6.68993695e+01 -9.81096037e+01 14 -7.30833629e+01 1.17695974e+02 1.03926306e+02 | -7.30833629e+01 1.17695974e+02 1.03926306e+02 15 7.63481275e+01 -1.03438704e+02 7.60918222e+01 | 7.63481275e+01 -1.03438704e+02 7.60918222e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1154.6462354564248 2^p V(r_1,...,r_N) = 1154.6462354564235 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.63619671e+02 -2.75268004e+02 1.90396878e+02 | 2.63619671e+02 -2.75268004e+02 1.90396878e+02 1 -1.99095819e+02 4.01333499e+02 2.82521198e+02 | -1.99095819e+02 4.01333499e+02 2.82521198e+02 2 -2.21496159e+02 -3.12644337e+02 -3.35012775e+02 | -2.21496159e+02 -3.12644337e+02 -3.35012775e+02 3 1.56972306e+02 1.86578842e+02 -1.37905301e+02 | 1.56972306e+02 1.86578842e+02 -1.37905301e+02 4 2.63619671e+02 -2.75268004e+02 1.90396878e+02 | 2.63619671e+02 -2.75268004e+02 1.90396878e+02 5 -1.99095819e+02 4.01333499e+02 2.82521198e+02 | -1.99095819e+02 4.01333499e+02 2.82521198e+02 6 -2.21496159e+02 -3.12644337e+02 -3.35012775e+02 | -2.21496159e+02 -3.12644337e+02 -3.35012775e+02 7 1.56972306e+02 1.86578842e+02 -1.37905301e+02 | 1.56972306e+02 1.86578842e+02 -1.37905301e+02 8 2.63619671e+02 -2.75268004e+02 1.90396878e+02 | 2.63619671e+02 -2.75268004e+02 1.90396878e+02 9 -1.99095819e+02 4.01333499e+02 2.82521198e+02 | -1.99095819e+02 4.01333499e+02 2.82521198e+02 10 -2.21496159e+02 -3.12644337e+02 -3.35012775e+02 | -2.21496159e+02 -3.12644337e+02 -3.35012775e+02 11 1.56972306e+02 1.86578842e+02 -1.37905301e+02 | 1.56972306e+02 1.86578842e+02 -1.37905301e+02 12 2.63619671e+02 -2.75268004e+02 1.90396878e+02 | 2.63619671e+02 -2.75268004e+02 1.90396878e+02 13 -1.99095819e+02 4.01333499e+02 2.82521198e+02 | -1.99095819e+02 4.01333499e+02 2.82521198e+02 14 -2.21496159e+02 -3.12644337e+02 -3.35012775e+02 | -2.21496159e+02 -3.12644337e+02 -3.35012775e+02 15 1.56972306e+02 1.86578842e+02 -1.37905301e+02 | 1.56972306e+02 1.86578842e+02 -1.37905301e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 451.34373535792156 2^p V(r_1,...,r_N) = 451.34373535792145 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19417522e+02 -1.30870426e+02 -1.62799649e+02 | -1.19417522e+02 -1.30870426e+02 -1.62799649e+02 1 9.54340106e+01 3.77528690e+02 -3.37359021e+02 | 9.54340106e+01 3.77528690e+02 -3.37359021e+02 2 7.47703019e+01 -3.44514452e+02 3.95715364e+02 | 7.47703019e+01 -3.44514452e+02 3.95715364e+02 3 -5.07867902e+01 9.78561884e+01 1.04443306e+02 | -5.07867902e+01 9.78561884e+01 1.04443306e+02 4 -1.19417522e+02 -1.30870426e+02 -1.62799649e+02 | -1.19417522e+02 -1.30870426e+02 -1.62799649e+02 5 9.54340106e+01 3.77528690e+02 -3.37359021e+02 | 9.54340106e+01 3.77528690e+02 -3.37359021e+02 6 7.47703019e+01 -3.44514452e+02 3.95715364e+02 | 7.47703019e+01 -3.44514452e+02 3.95715364e+02 7 -5.07867902e+01 9.78561884e+01 1.04443306e+02 | -5.07867902e+01 9.78561884e+01 1.04443306e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 606.4384008602035 2^p V(r_1,...,r_N) = 606.4384008602029 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.34888882e+01 -3.45746587e+01 -1.18355186e+02 | -8.34888882e+01 -3.45746587e+01 -1.18355186e+02 1 7.67969172e+01 -1.98132921e+02 -2.22262064e+02 | 7.67969172e+01 -1.98132921e+02 -2.22262064e+02 2 1.08030495e+02 2.10132512e+02 1.98845304e+02 | 1.08030495e+02 2.10132512e+02 1.98845304e+02 3 -1.01338524e+02 2.25750679e+01 1.41771946e+02 | -1.01338524e+02 2.25750679e+01 1.41771946e+02 4 -8.34888882e+01 -3.45746587e+01 -1.18355186e+02 | -8.34888882e+01 -3.45746587e+01 -1.18355186e+02 5 7.67969172e+01 -1.98132921e+02 -2.22262064e+02 | 7.67969172e+01 -1.98132921e+02 -2.22262064e+02 6 1.08030495e+02 2.10132512e+02 1.98845304e+02 | 1.08030495e+02 2.10132512e+02 1.98845304e+02 7 -1.01338524e+02 2.25750679e+01 1.41771946e+02 | -1.01338524e+02 2.25750679e+01 1.41771946e+02 8 -8.34888882e+01 -3.45746587e+01 -1.18355186e+02 | -8.34888882e+01 -3.45746587e+01 -1.18355186e+02 9 7.67969172e+01 -1.98132921e+02 -2.22262064e+02 | 7.67969172e+01 -1.98132921e+02 -2.22262064e+02 10 1.08030495e+02 2.10132512e+02 1.98845304e+02 | 1.08030495e+02 2.10132512e+02 1.98845304e+02 11 -1.01338524e+02 2.25750679e+01 1.41771946e+02 | -1.01338524e+02 2.25750679e+01 1.41771946e+02 12 -8.34888882e+01 -3.45746587e+01 -1.18355186e+02 | -8.34888882e+01 -3.45746587e+01 -1.18355186e+02 13 7.67969172e+01 -1.98132921e+02 -2.22262064e+02 | 7.67969172e+01 -1.98132921e+02 -2.22262064e+02 14 1.08030495e+02 2.10132512e+02 1.98845304e+02 | 1.08030495e+02 2.10132512e+02 1.98845304e+02 15 -1.01338524e+02 2.25750679e+01 1.41771946e+02 | -1.01338524e+02 2.25750679e+01 1.41771946e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 186.08176849757996 2^p V(r_1,...,r_N) = 186.08176849757996 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16233472e+02 4.22266266e+01 -7.53844058e+01 | -1.16233472e+02 4.22266266e+01 -7.53844058e+01 1 1.19133576e+02 -5.85023115e+01 -6.50918680e+01 | 1.19133576e+02 -5.85023115e+01 -6.50918680e+01 2 9.95230172e+01 -1.42944981e+01 8.33689976e+01 | 9.95230172e+01 -1.42944981e+01 8.33689976e+01 3 -1.02423121e+02 3.05701830e+01 5.71072763e+01 | -1.02423121e+02 3.05701830e+01 5.71072763e+01 4 -1.16233472e+02 4.22266266e+01 -7.53844058e+01 | -1.16233472e+02 4.22266266e+01 -7.53844058e+01 5 1.19133576e+02 -5.85023115e+01 -6.50918680e+01 | 1.19133576e+02 -5.85023115e+01 -6.50918680e+01 6 9.95230172e+01 -1.42944981e+01 8.33689976e+01 | 9.95230172e+01 -1.42944981e+01 8.33689976e+01 7 -1.02423121e+02 3.05701830e+01 5.71072763e+01 | -1.02423121e+02 3.05701830e+01 5.71072763e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 682.6187964384413 2^p V(r_1,...,r_N) = 682.6187964384414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.61724189e+02 -4.71558781e+02 -8.58154438e+01 | -5.61724189e+02 -4.71558781e+02 -8.58154438e+01 1 3.63404862e+02 4.72588890e+02 -2.26151948e+02 | 3.63404862e+02 4.72588890e+02 -2.26151948e+02 2 3.32633792e+02 -1.88189847e+02 2.73587881e+02 | 3.32633792e+02 -1.88189847e+02 2.73587881e+02 3 -1.34314465e+02 1.87159738e+02 3.83795104e+01 | -1.34314465e+02 1.87159738e+02 3.83795104e+01 4 -5.61724189e+02 -4.71558781e+02 -8.58154438e+01 | -5.61724189e+02 -4.71558781e+02 -8.58154438e+01 5 3.63404862e+02 4.72588890e+02 -2.26151948e+02 | 3.63404862e+02 4.72588890e+02 -2.26151948e+02 6 3.32633792e+02 -1.88189847e+02 2.73587881e+02 | 3.32633792e+02 -1.88189847e+02 2.73587881e+02 7 -1.34314465e+02 1.87159738e+02 3.83795104e+01 | -1.34314465e+02 1.87159738e+02 3.83795104e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TTT (Configuration in file "config-AlU-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1263.8957346290722 2^p V(r_1,...,r_N) = 1263.8957346290772 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.27059942e+02 4.15878396e+01 -8.59339939e+01 | 1.27059942e+02 4.15878396e+01 -8.59339939e+01 1 1.98402467e+02 -3.69854301e+01 1.71284669e+02 | 1.98402467e+02 -3.69854301e+01 1.71284669e+02 2 -1.22220881e+02 2.99779278e+01 8.72701567e+01 | -1.22220881e+02 2.99779278e+01 8.72701567e+01 3 -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 | -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 4 1.27059942e+02 4.15878396e+01 -8.59339939e+01 | 1.27059942e+02 4.15878396e+01 -8.59339939e+01 5 1.98402467e+02 -3.69854301e+01 1.71284669e+02 | 1.98402467e+02 -3.69854301e+01 1.71284669e+02 6 -1.22220881e+02 2.99779278e+01 8.72701567e+01 | -1.22220881e+02 2.99779278e+01 8.72701567e+01 7 -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 | -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 8 1.27059942e+02 4.15878396e+01 -8.59339939e+01 | 1.27059942e+02 4.15878396e+01 -8.59339939e+01 9 1.98402467e+02 -3.69854301e+01 1.71284669e+02 | 1.98402467e+02 -3.69854301e+01 1.71284669e+02 10 -1.22220881e+02 2.99779278e+01 8.72701567e+01 | -1.22220881e+02 2.99779278e+01 8.72701567e+01 11 -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 | -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 12 1.27059942e+02 4.15878396e+01 -8.59339939e+01 | 1.27059942e+02 4.15878396e+01 -8.59339939e+01 13 1.98402467e+02 -3.69854301e+01 1.71284669e+02 | 1.98402467e+02 -3.69854301e+01 1.71284669e+02 14 -1.22220881e+02 2.99779278e+01 8.72701567e+01 | -1.22220881e+02 2.99779278e+01 8.72701567e+01 15 -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 | -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 16 1.27059942e+02 4.15878396e+01 -8.59339939e+01 | 1.27059942e+02 4.15878396e+01 -8.59339939e+01 17 1.98402467e+02 -3.69854301e+01 1.71284669e+02 | 1.98402467e+02 -3.69854301e+01 1.71284669e+02 18 -1.22220881e+02 2.99779278e+01 8.72701567e+01 | -1.22220881e+02 2.99779278e+01 8.72701567e+01 19 -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 | -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 20 1.27059942e+02 4.15878396e+01 -8.59339939e+01 | 1.27059942e+02 4.15878396e+01 -8.59339939e+01 21 1.98402467e+02 -3.69854301e+01 1.71284669e+02 | 1.98402467e+02 -3.69854301e+01 1.71284669e+02 22 -1.22220881e+02 2.99779278e+01 8.72701567e+01 | -1.22220881e+02 2.99779278e+01 8.72701567e+01 23 -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 | -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 24 1.27059942e+02 4.15878396e+01 -8.59339939e+01 | 1.27059942e+02 4.15878396e+01 -8.59339939e+01 25 1.98402467e+02 -3.69854301e+01 1.71284669e+02 | 1.98402467e+02 -3.69854301e+01 1.71284669e+02 26 -1.22220881e+02 2.99779278e+01 8.72701567e+01 | -1.22220881e+02 2.99779278e+01 8.72701567e+01 27 -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 | -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 28 1.27059942e+02 4.15878396e+01 -8.59339939e+01 | 1.27059942e+02 4.15878396e+01 -8.59339939e+01 29 1.98402467e+02 -3.69854301e+01 1.71284669e+02 | 1.98402467e+02 -3.69854301e+01 1.71284669e+02 30 -1.22220881e+02 2.99779278e+01 8.72701567e+01 | -1.22220881e+02 2.99779278e+01 8.72701567e+01 31 -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 | -2.03241528e+02 -3.45803373e+01 -1.72620832e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TTF (Configuration in file "config-AlU-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 637.0397052560704 2^p V(r_1,...,r_N) = 637.0397052560703 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50928207e+02 -1.68599665e+02 -6.02147456e+01 | -1.50928207e+02 -1.68599665e+02 -6.02147456e+01 1 2.38478418e+02 1.54615764e+02 -2.19690894e+02 | 2.38478418e+02 1.54615764e+02 -2.19690894e+02 2 3.55387091e+01 5.04434633e+00 1.11516834e+02 | 3.55387091e+01 5.04434633e+00 1.11516834e+02 3 -1.23088921e+02 8.93955469e+00 1.68388806e+02 | -1.23088921e+02 8.93955469e+00 1.68388806e+02 4 -1.50928207e+02 -1.68599665e+02 -6.02147456e+01 | -1.50928207e+02 -1.68599665e+02 -6.02147456e+01 5 2.38478418e+02 1.54615764e+02 -2.19690894e+02 | 2.38478418e+02 1.54615764e+02 -2.19690894e+02 6 3.55387091e+01 5.04434633e+00 1.11516834e+02 | 3.55387091e+01 5.04434633e+00 1.11516834e+02 7 -1.23088921e+02 8.93955469e+00 1.68388806e+02 | -1.23088921e+02 8.93955469e+00 1.68388806e+02 8 -1.50928207e+02 -1.68599665e+02 -6.02147456e+01 | -1.50928207e+02 -1.68599665e+02 -6.02147456e+01 9 2.38478418e+02 1.54615764e+02 -2.19690894e+02 | 2.38478418e+02 1.54615764e+02 -2.19690894e+02 10 3.55387091e+01 5.04434633e+00 1.11516834e+02 | 3.55387091e+01 5.04434633e+00 1.11516834e+02 11 -1.23088921e+02 8.93955469e+00 1.68388806e+02 | -1.23088921e+02 8.93955469e+00 1.68388806e+02 12 -1.50928207e+02 -1.68599665e+02 -6.02147456e+01 | -1.50928207e+02 -1.68599665e+02 -6.02147456e+01 13 2.38478418e+02 1.54615764e+02 -2.19690894e+02 | 2.38478418e+02 1.54615764e+02 -2.19690894e+02 14 3.55387091e+01 5.04434633e+00 1.11516834e+02 | 3.55387091e+01 5.04434633e+00 1.11516834e+02 15 -1.23088921e+02 8.93955469e+00 1.68388806e+02 | -1.23088921e+02 8.93955469e+00 1.68388806e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TFT (Configuration in file "config-AlU-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 745.7549913041595 2^p V(r_1,...,r_N) = 745.7549913041605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.55479815e+02 -4.34056185e+01 -2.80575210e+02 | 2.55479815e+02 -4.34056185e+01 -2.80575210e+02 1 5.69972922e+00 1.19024695e+02 -4.24754540e+01 | 5.69972922e+00 1.19024695e+02 -4.24754540e+01 2 -3.55547242e+02 -2.39193775e+02 2.54432430e+02 | -3.55547242e+02 -2.39193775e+02 2.54432430e+02 3 9.43676980e+01 1.63574699e+02 6.86182342e+01 | 9.43676980e+01 1.63574699e+02 6.86182342e+01 4 2.55479815e+02 -4.34056185e+01 -2.80575210e+02 | 2.55479815e+02 -4.34056185e+01 -2.80575210e+02 5 5.69972922e+00 1.19024695e+02 -4.24754540e+01 | 5.69972922e+00 1.19024695e+02 -4.24754540e+01 6 -3.55547242e+02 -2.39193775e+02 2.54432430e+02 | -3.55547242e+02 -2.39193775e+02 2.54432430e+02 7 9.43676980e+01 1.63574699e+02 6.86182342e+01 | 9.43676980e+01 1.63574699e+02 6.86182342e+01 8 2.55479815e+02 -4.34056185e+01 -2.80575210e+02 | 2.55479815e+02 -4.34056185e+01 -2.80575210e+02 9 5.69972922e+00 1.19024695e+02 -4.24754540e+01 | 5.69972922e+00 1.19024695e+02 -4.24754540e+01 10 -3.55547242e+02 -2.39193775e+02 2.54432430e+02 | -3.55547242e+02 -2.39193775e+02 2.54432430e+02 11 9.43676980e+01 1.63574699e+02 6.86182342e+01 | 9.43676980e+01 1.63574699e+02 6.86182342e+01 12 2.55479815e+02 -4.34056185e+01 -2.80575210e+02 | 2.55479815e+02 -4.34056185e+01 -2.80575210e+02 13 5.69972922e+00 1.19024695e+02 -4.24754540e+01 | 5.69972922e+00 1.19024695e+02 -4.24754540e+01 14 -3.55547242e+02 -2.39193775e+02 2.54432430e+02 | -3.55547242e+02 -2.39193775e+02 2.54432430e+02 15 9.43676980e+01 1.63574699e+02 6.86182342e+01 | 9.43676980e+01 1.63574699e+02 6.86182342e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TFF (Configuration in file "config-AlU-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 162.3373523670237 2^p V(r_1,...,r_N) = 162.33735236702353 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.56573325e+01 -9.58147393e+01 -3.18017119e+01 | -5.56573325e+01 -9.58147393e+01 -3.18017119e+01 1 8.42124958e+01 8.64882986e+01 -9.53641985e+01 | 8.42124958e+01 8.64882986e+01 -9.53641985e+01 2 7.41568208e+00 -4.89250914e+01 3.68896006e+01 | 7.41568208e+00 -4.89250914e+01 3.68896006e+01 3 -3.59708453e+01 5.82515321e+01 9.02763098e+01 | -3.59708453e+01 5.82515321e+01 9.02763098e+01 4 -5.56573325e+01 -9.58147393e+01 -3.18017119e+01 | -5.56573325e+01 -9.58147393e+01 -3.18017119e+01 5 8.42124958e+01 8.64882986e+01 -9.53641985e+01 | 8.42124958e+01 8.64882986e+01 -9.53641985e+01 6 7.41568208e+00 -4.89250914e+01 3.68896006e+01 | 7.41568208e+00 -4.89250914e+01 3.68896006e+01 7 -3.59708453e+01 5.82515321e+01 9.02763098e+01 | -3.59708453e+01 5.82515321e+01 9.02763098e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = FTT (Configuration in file "config-AlU-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 754.1018477033754 2^p V(r_1,...,r_N) = 754.1018477033759 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.98151623e+02 -2.52751749e+02 -2.93584032e+02 | -1.98151623e+02 -2.52751749e+02 -2.93584032e+02 1 4.40454941e+01 -4.82568000e+01 5.23917112e+01 | 4.40454941e+01 -4.82568000e+01 5.23917112e+01 2 1.40957741e+02 3.60493479e+01 -4.66744493e+01 | 1.40957741e+02 3.60493479e+01 -4.66744493e+01 3 1.31483873e+01 2.64959201e+02 2.87866770e+02 | 1.31483873e+01 2.64959201e+02 2.87866770e+02 4 -1.98151623e+02 -2.52751749e+02 -2.93584032e+02 | -1.98151623e+02 -2.52751749e+02 -2.93584032e+02 5 4.40454941e+01 -4.82568000e+01 5.23917112e+01 | 4.40454941e+01 -4.82568000e+01 5.23917112e+01 6 1.40957741e+02 3.60493479e+01 -4.66744493e+01 | 1.40957741e+02 3.60493479e+01 -4.66744493e+01 7 1.31483873e+01 2.64959201e+02 2.87866770e+02 | 1.31483873e+01 2.64959201e+02 2.87866770e+02 8 -1.98151623e+02 -2.52751749e+02 -2.93584032e+02 | -1.98151623e+02 -2.52751749e+02 -2.93584032e+02 9 4.40454941e+01 -4.82568000e+01 5.23917112e+01 | 4.40454941e+01 -4.82568000e+01 5.23917112e+01 10 1.40957741e+02 3.60493479e+01 -4.66744493e+01 | 1.40957741e+02 3.60493479e+01 -4.66744493e+01 11 1.31483873e+01 2.64959201e+02 2.87866770e+02 | 1.31483873e+01 2.64959201e+02 2.87866770e+02 12 -1.98151623e+02 -2.52751749e+02 -2.93584032e+02 | -1.98151623e+02 -2.52751749e+02 -2.93584032e+02 13 4.40454941e+01 -4.82568000e+01 5.23917112e+01 | 4.40454941e+01 -4.82568000e+01 5.23917112e+01 14 1.40957741e+02 3.60493479e+01 -4.66744493e+01 | 1.40957741e+02 3.60493479e+01 -4.66744493e+01 15 1.31483873e+01 2.64959201e+02 2.87866770e+02 | 1.31483873e+01 2.64959201e+02 2.87866770e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = FTF (Configuration in file "config-AlU-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 429.78756124413496 2^p V(r_1,...,r_N) = 429.787561244135 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.76805781e+02 -5.22144007e+01 -1.11842358e+02 | -1.76805781e+02 -5.22144007e+01 -1.11842358e+02 1 1.98309913e+02 8.66145093e+01 -1.52726470e+02 | 1.98309913e+02 8.66145093e+01 -1.52726470e+02 2 2.71404304e+02 2.36039488e+02 7.46581681e+01 | 2.71404304e+02 2.36039488e+02 7.46581681e+01 3 -2.92908436e+02 -2.70439597e+02 1.89910660e+02 | -2.92908436e+02 -2.70439597e+02 1.89910660e+02 4 -1.76805781e+02 -5.22144007e+01 -1.11842358e+02 | -1.76805781e+02 -5.22144007e+01 -1.11842358e+02 5 1.98309913e+02 8.66145093e+01 -1.52726470e+02 | 1.98309913e+02 8.66145093e+01 -1.52726470e+02 6 2.71404304e+02 2.36039488e+02 7.46581681e+01 | 2.71404304e+02 2.36039488e+02 7.46581681e+01 7 -2.92908436e+02 -2.70439597e+02 1.89910660e+02 | -2.92908436e+02 -2.70439597e+02 1.89910660e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = FFT (Configuration in file "config-AlU-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 277.72883948536577 2^p V(r_1,...,r_N) = 277.7288394853658 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.37707452e+01 -5.48517105e+01 -6.65281270e+01 | -8.37707452e+01 -5.48517105e+01 -6.65281270e+01 1 7.74245197e+01 1.40175323e+02 -1.42475921e+02 | 7.74245197e+01 1.40175323e+02 -1.42475921e+02 2 1.36254619e+02 -2.31369361e+02 1.50230529e+02 | 1.36254619e+02 -2.31369361e+02 1.50230529e+02 3 -1.29908393e+02 1.46045748e+02 5.87735194e+01 | -1.29908393e+02 1.46045748e+02 5.87735194e+01 4 -8.37707452e+01 -5.48517105e+01 -6.65281270e+01 | -8.37707452e+01 -5.48517105e+01 -6.65281270e+01 5 7.74245197e+01 1.40175323e+02 -1.42475921e+02 | 7.74245197e+01 1.40175323e+02 -1.42475921e+02 6 1.36254619e+02 -2.31369361e+02 1.50230529e+02 | 1.36254619e+02 -2.31369361e+02 1.50230529e+02 7 -1.29908393e+02 1.46045748e+02 5.87735194e+01 | -1.29908393e+02 1.46045748e+02 5.87735194e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-29 18:21:16) ===